(2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[(4-nitrophenyl)sulfonylamino]propanamide;hydrochloride

C24H30ClN7O5S — CID 70049296

About (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[(4-nitrophenyl)sulfonylamino]propanamide;hydrochloride

(2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[(4-nitrophenyl)sulfonylamino]propanamide;hydrochloride (PubChem CID 70049296) has the molecular formula C24H30ClN7O5S and a molecular weight of 564.07 g/mol. Its IUPAC name is (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[(4-nitrophenyl)sulfonylamino]propanamide;hydrochloride.

Molecular Properties

• Compound Name: (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[(4-nitrophenyl)sulfonylamino]propanamide;hydrochloride
• PubChem CID: 70049296
• Molecular Formula: C24H30ClN7O5S
• Molecular Weight: 564.07 g/mol
• Exact Mass: 563.17
• IUPAC Name: (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[(4-nitrophenyl)sulfonylamino]propanamide;hydrochloride
• SMILES: Cl.[H]/N=C(\N)N1CCCC(CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1
• InChI: InChI=1S/C24H29N7O5S.ClH/c25-24(26)30-11-3-4-16(15-30)13-28-23(32)22(12-17-14-27-21-6-2-1-5-20(17)21)29-37(35,36)19-9-7-18(8-10-19)31(33)34;/h1-2,5-10,14,16,22,27,29H,3-4,11-13,15H2,(H3,25,26)(H,28,32);1H/t16?,22-;/m1./s1
• InChIKey: SJYJOIBXJOUFAJ-HFQSYZAFSA-N
• XLogP: 2.11
• TPSA: 187.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.07
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[(4-nitrophenyl)sulfonylamino]propanamide;hydrochloride?

The IUPAC name of (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[(4-nitrophenyl)sulfonylamino]propanamide;hydrochloride (CID 70049296) is (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[(4-nitrophenyl)sulfonylamino]propanamide;hydrochloride.

What is the SMILES notation for (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[(4-nitrophenyl)sulfonylamino]propanamide;hydrochloride?

The canonical SMILES for (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[(4-nitrophenyl)sulfonylamino]propanamide;hydrochloride is Cl.[H]/N=C(\N)N1CCCC(CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1.

What is the InChIKey of (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[(4-nitrophenyl)sulfonylamino]propanamide;hydrochloride?

The InChIKey is SJYJOIBXJOUFAJ-HFQSYZAFSA-N. The full InChI is InChI=1S/C24H29N7O5S.ClH/c25-24(26)30-11-3-4-16(15-30)13-28-23(32)22(12-17-14-27-21-6-2-1-5-20(17)21)29-37(35,36)19-9-7-18(8-10-19)31(33)34;/h1-2,5-10,14,16,22,27,29H,3-4,11-13,15H2,(H3,25,26)(H,28,32);1H/t16?,22-;/m1./s1.

What are the key properties of (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[(4-nitrophenyl)sulfonylamino]propanamide;hydrochloride?

(2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[(4-nitrophenyl)sulfonylamino]propanamide;hydrochloride has a molecular weight of 564.07 g/mol, XLogP of 2.11, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[(4-nitrophenyl)sulfonylamino]propanamide;hydrochloride is sourced from PubChem (CID 70049296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).